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{
"id": "mp-1197618",
"created_at": "2022-09-04T14:45:22.132360Z",
"structure_string": "La32 Mo42 O112\n1.0\n0.051600 0.000000 -13.734289\n0.000000 -13.731170 0.000000\n-13.567064 0.000000 2.375516\nLa Mo O\n32 42 112\ndirect\n0.218911 0.616640 0.634516 La\n0.281089 0.116640 0.365484 La\n0.781089 0.383360 0.365484 La\n0.718911 0.883360 0.634516 La\n0.226554 0.806279 0.861010 La\n0.273446 0.306279 0.138990 La\n0.773446 0.193721 0.138990 La\n0.726554 0.693721 0.861010 La\n0.425769 0.812922 0.671310 La\n0.074231 0.312922 0.328690 La\n0.574231 0.187078 0.328690 La\n0.925769 0.687078 0.671310 La\n0.450062 0.608557 0.888154 La\n0.049938 0.108557 0.111846 La\n0.549938 0.391443 0.111846 La\n0.950062 0.891443 0.888154 La\n0.858215 0.667612 0.358024 La\n0.641785 0.167612 0.641976 La\n0.141785 0.332388 0.641976 La\n0.358215 0.832388 0.358024 La\n0.367575 0.593273 0.151998 La\n0.132425 0.093273 0.848002 La\n0.632425 0.406727 0.848002 La\n0.867575 0.906727 0.151998 La\n0.362538 0.328199 0.873658 La\n0.137462 0.828199 0.126342 La\n0.637462 0.671801 0.126342 La\n0.862538 0.171801 0.873658 La\n0.145406 0.623721 0.321664 La\n0.354594 0.123721 0.678336 La\n0.854594 0.376279 0.678336 La\n0.645406 0.876279 0.321664 La\n0.282163 0.424278 0.477085 Mo\n0.217837 0.924278 0.522915 Mo\n0.717837 0.575722 0.522915 Mo\n0.782163 0.075722 0.477085 Mo\n0.074437 0.785787 0.486027 Mo\n0.425563 0.285787 0.513973 Mo\n0.925563 0.214213 0.513973 Mo\n0.574437 0.714213 0.486027 Mo\n0.430555 0.435474 0.648863 Mo\n0.069445 0.935474 0.351137 Mo\n0.569445 0.564526 0.351137 Mo\n0.930555 0.064526 0.648863 Mo\n0.586232 0.590299 0.647644 Mo\n0.913768 0.090299 0.352356 Mo\n0.413768 0.409701 0.352356 Mo\n0.086232 0.909701 0.647644 Mo\n0.574006 0.430546 0.513411 Mo\n0.925994 0.930546 0.486589 Mo\n0.425994 0.569454 0.486589 Mo\n0.074006 0.069454 0.513411 Mo\n0.217307 0.497035 0.959124 Mo\n0.282693 0.997035 0.040876 Mo\n0.782693 0.502965 0.040876 Mo\n0.717307 0.002965 0.959124 Mo\n0.074690 0.506025 0.799620 Mo\n0.425310 0.006025 0.200380 Mo\n0.925310 0.493975 0.200380 Mo\n0.574690 0.993975 0.799620 Mo\n0.934747 0.648852 0.071476 Mo\n0.565253 0.148852 0.928524 Mo\n0.065253 0.351148 0.928524 Mo\n0.434747 0.851148 0.071476 Mo\n0.081695 0.643275 0.947782 Mo\n0.418305 0.143275 0.052218 Mo\n0.918305 0.356725 0.052218 Mo\n0.581695 0.856725 0.947782 Mo\n0.074502 0.489981 0.084641 Mo\n0.425498 0.989981 0.915359 Mo\n0.925498 0.510019 0.915359 Mo\n0.574502 0.010019 0.084641 Mo\n-0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.734869 0.589243 0.670078 O\n0.765131 0.089243 0.329922 O\n0.265131 0.410757 0.329922 O\n0.234869 0.910757 0.670078 O\n0.276785 0.441030 0.625321 O\n0.223215 0.941030 0.374679 O\n0.723215 0.558970 0.374679 O\n0.776785 0.058970 0.625321 O\n0.227903 0.073309 0.529908 O\n0.272097 0.573309 0.470092 O\n0.772097 0.926691 0.470092 O\n0.727903 0.426691 0.529908 O\n0.224314 0.775881 0.511531 O\n0.275686 0.275881 0.488469 O\n0.775686 0.224119 0.488469 O\n0.724314 0.724119 0.511531 O\n0.876670 0.581867 0.538478 O\n0.623330 0.081867 0.461522 O\n0.123330 0.418133 0.461522 O\n0.376670 0.918133 0.538478 O\n0.086517 0.762030 0.636293 O\n0.413483 0.262030 0.363706 O\n0.913483 0.237970 0.363706 O\n0.586517 0.737970 0.636293 O\n0.934112 0.216197 0.660928 O\n0.565888 0.716197 0.339072 O\n0.065888 0.783803 0.339072 O\n0.434112 0.283803 0.660928 O\n0.072640 0.221068 0.515605 O\n0.427360 0.721068 0.484395 O\n0.927360 0.778932 0.484395 O\n0.572640 0.278932 0.515605 O\n0.931994 0.366565 0.535056 O\n0.568006 0.866565 0.464944 O\n0.068006 0.633435 0.464944 O\n0.431994 0.133435 0.535056 O\n0.930550 0.906766 0.637670 O\n0.569450 0.406766 0.362330 O\n0.069450 0.093234 0.362330 O\n0.430550 0.593234 0.637670 O\n0.090355 0.062584 0.667400 O\n0.409645 0.562584 0.332600 O\n0.909645 0.937416 0.332600 O\n0.590355 0.437416 0.667400 O\n0.951311 0.051632 0.801523 O\n0.548689 0.551632 0.198477 O\n0.048689 0.948368 0.198477 O\n0.451311 0.448368 0.801523 O\n0.089343 0.905102 0.796764 O\n0.410657 0.405102 0.203236 O\n0.910657 0.094898 0.203236 O\n0.589343 0.594898 0.796764 O\n0.237877 0.640261 0.971233 O\n0.262123 0.140261 0.028767 O\n0.762123 0.359739 0.028767 O\n0.737877 0.859739 0.971233 O\n0.218585 0.345646 0.957572 O\n0.281415 0.845646 0.042428 O\n0.781415 0.654354 0.042428 O\n0.718585 0.154354 0.957572 O\n0.272236 0.981745 0.890571 O\n0.227764 0.481745 0.109429 O\n0.727764 0.018255 0.109429 O\n0.772236 0.518255 0.890571 O\n0.223514 0.491045 0.814104 O\n0.276486 0.991045 0.185896 O\n0.776486 0.508955 0.185896 O\n0.723514 0.008955 0.814104 O\n0.879254 0.004194 0.988128 O\n0.620746 0.504194 0.011872 O\n0.120746 0.995806 0.011872 O\n0.379254 0.495806 0.988128 O\n0.081625 0.654736 0.797434 O\n0.418375 0.154736 0.202566 O\n0.918375 0.345264 0.202566 O\n0.581625 0.845264 0.797434 O\n0.051971 0.361914 0.773431 O\n0.448029 0.861914 0.226569 O\n0.948029 0.638086 0.226569 O\n0.551971 0.138086 0.773431 O\n0.924233 0.523553 0.761536 O\n0.575767 0.023553 0.238464 O\n0.075767 0.476447 0.238464 O\n0.424233 0.976447 0.761536 O\n0.082470 0.514375 0.646278 O\n0.417530 0.014375 0.353722 O\n0.917530 0.485625 0.353722 O\n0.582470 0.985625 0.646278 O\n0.922370 0.662867 0.914245 O\n0.577630 0.162867 0.085755 O\n0.077630 0.337133 0.085755 O\n0.422370 0.837133 0.914245 O\n0.906632 0.356843 0.892871 O\n0.593368 0.856843 0.107129 O\n0.093368 0.643157 0.107129 O\n0.406632 0.143157 0.892871 O\n0.047044 0.203041 0.925532 O\n0.452956 0.703041 0.074468 O\n0.952956 0.796959 0.074468 O\n0.547044 0.296959 0.925532 O\n0.091870 0.789000 0.954618 O\n0.408130 0.289000 0.045382 O\n0.908130 0.211000 0.045382 O\n0.591870 0.711000 0.954618 O\n0.745431 0.274250 0.746797 O\n0.754569 0.774250 0.253203 O\n0.254569 0.725750 0.253203 O\n0.245431 0.225750 0.746797 O\n0.823620 0.791251 0.756340 O\n0.676380 0.291251 0.243660 O\n0.176380 0.208749 0.243660 O\n0.323620 0.708749 0.756340 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
"volume_molar": 8.278502234279031,
"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
"energy_per_atom": -8.85885037935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1436.31817056,
"band_gap": 0.5984999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
"energy_per_atom": -6.163358108763441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.31060823,
"band_gap": 2.1855999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-1196789",
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H\n0.857474 0.856985 0.363219 H\n0.642526 0.356985 0.863219 H\n0.731760 0.979997 0.502504 H\n0.768240 0.479997 0.002504 H\n0.268240 0.020003 0.497496 H\n0.231760 0.520003 0.997496 H\n0.640924 0.862363 0.472985 H\n0.859076 0.362363 0.972985 H\n0.359076 0.137637 0.527015 H\n0.140924 0.637637 0.027015 H\n0.846616 0.867564 0.479216 H\n0.653384 0.367564 0.979216 H\n0.153384 0.132436 0.520784 H\n0.346616 0.632436 0.020784 H\n0.126365 0.406972 0.689297 C\n0.373635 0.906972 0.189297 C\n0.873635 0.593028 0.310703 C\n0.626365 0.093028 0.810703 C\n0.756364 0.961840 0.748894 C\n0.743636 0.461840 0.248894 C\n0.243636 0.038160 0.251106 C\n0.256364 0.538160 0.751106 C\n0.408807 0.408727 0.696934 C\n0.091193 0.908727 0.196934 C\n0.591193 0.591273 0.303066 C\n0.908807 0.091273 0.803066 C\n0.271646 0.581036 0.628602 C\n0.228354 0.081036 0.128602 C\n0.728354 0.418964 0.371398 C\n0.771646 0.918964 0.871398 C\n0.107326 0.928407 0.610065 C\n0.392674 0.428407 0.110065 C\n0.892674 0.071593 0.389935 C\n0.607326 0.571593 0.889935 C\n0.390696 0.927209 0.617244 C\n0.109304 0.427209 0.117244 C\n0.609304 0.072791 0.382756 C\n0.890696 0.572791 0.882756 C\n0.242268 0.083815 0.650164 C\n0.257732 0.583815 0.150164 C\n0.757732 0.916185 0.349836 C\n0.742268 0.416185 0.849836 C\n0.741398 0.920960 0.468480 C\n0.758602 0.420960 0.968480 C\n0.258602 0.079040 0.531520 C\n0.241398 0.579040 0.031520 C\n0.265579 0.483418 0.691801 N\n0.234421 0.983418 0.191801 N\n0.734421 0.516582 0.308199 N\n0.765579 0.016582 0.808199 N\n0.750260 0.995408 0.397742 N\n0.749740 0.495408 0.897742 N\n0.249740 0.004592 0.602258 N\n0.250260 0.504592 0.102258 N\n0.759482 0.843534 0.624654 O\n0.740518 0.343534 0.124654 O\n0.240518 0.156466 0.375346 O\n0.259482 0.656466 0.875346 O\n0.598599 0.684909 0.715899 O\n0.901401 0.184909 0.215899 O\n0.401401 0.315091 0.284101 O\n0.098599 0.815091 0.784101 O\n0.670978 0.628318 0.595664 O\n0.829022 0.128318 0.095664 O\n0.329022 0.371682 0.404336 O\n0.170978 0.871682 0.904336 O\n0.721918 0.636624 0.462779 O\n0.778082 0.136624 0.962779 O\n0.278082 0.363376 0.537221 O\n0.221918 0.863376 0.037221 O\n0.596498 0.206010 0.630091 O\n0.903502 0.706010 0.130091 O\n0.403502 0.793990 0.369909 O\n0.096498 0.293990 0.869909 O\n0.702712 0.418750 0.548934 O\n0.797288 0.918750 0.048934 O\n0.297288 0.581250 0.451066 O\n0.202712 0.081250 0.951066 O\n0.900362 0.233043 0.619908 O\n0.599638 0.733043 0.119908 O\n0.099638 0.766957 0.380092 O\n0.400362 0.266957 0.880092 O\n0.894985 0.644555 0.693765 O\n0.605015 0.144555 0.193765 O\n0.105015 0.355445 0.306235 O\n0.394985 0.855445 0.806235 O\n0.946223 0.569984 0.549113 O\n0.553777 0.069984 0.049113 O\n0.053777 0.430016 0.450887 O\n0.446223 0.930016 0.950887 O\n0.737965 0.201018 0.515022 O\n0.762035 0.701018 0.015022 O\n0.262035 0.798982 0.484978 O\n0.237965 0.298982 0.984978 O\n",
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"elements": [
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],
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"density": 1.5355664651543501,
"density_atomic": 0.09361490871457712,
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"volume_molar": 6.432886430900584,
"formula_full": "Cr12 H96 C32 N8 O40",
"formula_reduced": "Cr3H24C8(NO5)2",
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"updated_at": "2021-11-28T01:35:50.426000Z",
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},
{
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"created_at": "2022-09-04T14:45:57.086670Z",
"structure_string": "Cd4 H96 C16 Br24 N48\n1.0\n19.701827 0.000000 0.000000\n0.000000 8.362060 0.000000\n0.000000 3.456936 14.774124\nCd H C Br N\n4 96 16 24 48\ndirect\n0.115311 0.945406 0.266079 Cd\n0.615311 0.554594 0.233921 Cd\n0.884689 0.054594 0.733921 Cd\n0.384689 0.445406 0.766079 Cd\n0.811494 0.834196 0.461841 H\n0.311494 0.665804 0.038159 H\n0.188506 0.165804 0.538159 H\n0.688506 0.334196 0.961841 H\n0.768520 0.753098 0.379517 H\n0.268520 0.746902 0.120483 H\n0.231480 0.246902 0.620483 H\n0.731480 0.253098 0.879517 H\n0.713861 0.945698 0.258236 H\n0.213861 0.554302 0.241764 H\n0.286139 0.054302 0.741764 H\n0.786139 0.445698 0.758236 H\n0.693736 0.136777 0.277275 H\n0.193736 0.363223 0.222725 H\n0.306264 0.863223 0.722725 H\n0.806264 0.636777 0.777275 H\n0.763180 0.244799 0.380639 H\n0.263180 0.255201 0.119361 H\n0.236820 0.755201 0.619361 H\n0.736820 0.744799 0.880639 H\n0.802379 0.099481 0.467427 H\n0.302379 0.400519 0.032573 H\n0.197621 0.900519 0.532573 H\n0.697621 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H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
"nsites": 188,
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"elements": [
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"C",
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"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
"formula_anonymous": "AB4C6D12E24",
"energy": -1023.49105344,
"energy_per_atom": -5.444101348085106,
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"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-1199747",
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